Journal
FARADAY DISCUSSIONS
Volume 197, Issue -, Pages 117-151Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c6fd00197a
Keywords
-
Categories
Ask authors/readers for more resources
A multi-site microkinetic model for the Fischer-Tropsch synthesis (FTS) reaction up to C-2 products on a FCC cobalt catalyst surface is presented. This model utilizes a multi-faceted cobalt nanoparticle model for the catalyst, consisting of the two dominant cobalt surface facets Co(111) and Co(100), and a step site represented by the Co(211) surface. The kinetic parameters for the intermediates and transition states on these sites were obtained using plane-wave, periodic boundary condition density functional theory. Using direct DFT data as is, the microkinetic results disagree with the expected experimental results. Employing an exploratory approach, a small number of microkinetic model modifications were tested, which significantly improved correspondence to the expected experimental results. Using network flux and sensitivity analysis, an in-depth discussion is given on the relative reactivity of the various sites, CO activation mechanisms, the nature of the reactive chain growth monomer, the probable C-2 formation mechanism, the active site ensemble interplay and the very important role of CO* surface coverage. The findings from the model scenarios are discussed with the aim of guiding future work in understanding the FTS mechanism and subsequent controlling kinetic parameters.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available